Sarupria group


Sarupria receives DOE grant

Sarupria group received further funding from DOE BES program to develop computationally efficient methods to study rare events in molecular simulations.


Three members of Sarupria Group graduate

Three undergraduate researchers of Sarupria Group graduated this May. Daneille Jacobs and Brandon Alverson graduated in Chemical Engineering and Walter (Judge) Hanger graduated in Computer Engineering. Danielle Jacobs goes on to become a Naval Office and Power School Instructor. Brandon Alverson goes on to explore the Chemical Industry. Judge Hanger -- co-developer of SAFFIRE -- will explore the Data Industry. Very proud of you all!!



Sarupria receives the NSF CAREER award

Dr. Sarupria received the prestigious NSF CAREER award for her work on heterogeneous ice nucleation. Learn more about the grant here.


Our presentation on Heterogeneous Hydrate Nucleation was selected as Best Presentation at AIChE session

Our paper that Ryan DeFever presented at the Annual AIChE Meeting in San Francisco in November 2016 was identified as a “Best Presentation” in the Thermodynamics at the Nanoscale session.



Sarurpia receives DTRA grant in collaboration with Blenner

In collabortion with Dr. Mark Blenner (Clemson University), Sarupria received a grant from Defense Threat Reduction Agency (DTRA) to study enzyme immobilization. In this project, collaborative experimental and simulation will be used to elucidate the enzyme-linker behavior relevant to immobilization.


Sarupria receives the ACS OpenEye Outstanding Junior Faculty Award

Sarupria recieved the ACS OpenEye Outstanding Junior Faculty Award in Computational Chemistry. The award $1,000 to up to four outstanding tenure-track junior faculty members to present their work in ACS National Meeting. Selection criteria includes the novelty and importance of the work to be presented, accomplishments of the applicant, as well as the level of departmental support as indicated by the department Chair or Chair designee.



Brittany Glatz receives the best poster mention in Graduate Research Seminar Water and Aqueous Solutions

Brittany Glatz presented her work on ice nucleation near silver iodide surfaces at the Graduate Research Seminar Water and Aqueous Solutions in August 2016. Her poster was selected as one the best posters in the GRS. Congratulations Brittany!! The recognition is well earned.


Ryan DeFever receives Honorable Mention in the National Science Foundation Graduate Research Fellowship

Ryan received an Honorable Mention in the NSF Graduate Research Fellowship Program (GRFP). This is a well-deserved recognition of Ryan's academic promise and to his bright career.


Sarupria receives DOE grant to develop novel rare event methods

Sarupria receives DOE grant to develop methods inspired by forward flux sampling (FFS) to enable on-the-fly determination of reaction coordinates for various transitions in complex molecular systems.


Sarupria receives NSF grant to study ice nucleation on mica surfaces

Sarupria receives NSF grant in collaboration with Dr. Will Cantrell (Michigan Technological University) to study ice nucleation on mica surfaces. The project will combine experimental and simulation studies to characterize the effect of various surface properties on driving ice nucleation.


Ryan DeFever gets second prize for best poster presentation at ChBE Symposium

Ryan Ryan DeFever received the second prize for the best poster presentation at the annual ChBE department symposium. Congratulations!! Siva Dasetty and Brittany Glatz also presented their work at the symposium.


Ryan Monk and Linkel Boateng joins the Sarupria group

Ryan Monk joined our group as a PhD student and starts his work on modeling membranes. Linkel Boateng is a postdoc joining us to perform computational membrane studies. He completed his PhD at University of South Carolina. Both Ryan and Linkel are part of the DMREF team.


Our presentation on Scalable Forward Flux Sampling is nominated as best presentation in AIChE 2015 session

Our paper that we presented at the Annual AIChE Meeting in Salt Lake City last November was identified as a “Best Presentation” of in the Software Engineering in and for the Molecular Sciences session.



Our paper on Scalable Forward Flux Sampling gets accepted for presentation at Supercomputing 2015

Our paper was peer-reviewed and accepted presentation at the Workshop: Producing High Performance and Sustainable Software for Molecular Simulation Workshop in Supercomputing 2015 (Austin TX). Dr. Sarupria presented the work and also participated in the panel discussion on software development for molecular simulations along with Eric Lindahl (creator of GROMACS), James Philips (NAMD), Christian R. Trott (LAMMPS), and Ross Walker (San Diego Supercomputer Centre).




We are awarded NSF DMREF grant to develop multiscale models to discover antifouling membranes for water purification

Dr. Sarupria and team at Clemson in collaboration with Dr. Ilenia Battiato at SDSU were awarded $1.2 million DMREF research grant from NSF entitled "DMREF: An integrated multiscale modeling and experimental approach to design fouling-resistant membranes". This project addresses a grand challenge facing society today -- how to make clean water available to a growing population at low cost. Membranes used in water treatment processes are exposed to feed waters containing organic, inorganic, and biological species, which leads to fouling and loss of membrane productivity over time. Fouling propensity of a membrane depends greatly on its surface properties such as chemistry and morphology. The goal of this project is to develop the multiscale mathematical framework to predict fouling behavior on the surfaces of membranes with different geometric patterns and chemical coatings. The ability to predict fouling properties of new membrane surfaces in silico will accelerate the discovery of novel membrane designs and decrease the time from lab- to-market. The research team at Clemson includes Drs. Sarupria, Scott Husson (Chemical Engineering, Clemson), David Ladner (Environmental Engineering, Clemson). Dr. Sarupria will provide the molecular modeling expertise, Dr. Scott Husson is an expert in membrane design and synthesis and Dr. David Ladner is the expert on membrane based water treatment processes. Dr. Battiato research focuses on developing multiscale methods for reactive transport in porous media.

More coverage: Channel 4 news coverage

Clemson University







David Barton receives undergraduate fellowship

David Barton received the NASA Space Grant Undergraduate Scholarship for his work on simulations of dendritic polymers for cleaning oil spills. Congratulations David!!


Luke Rhym graduates and is off to MIT

Luke Rhym, who has been an undergraduate researcher in our group since Summer 2012 graduated in Spring. He received the Sophomore Academic Excellence Award and ChBE Junior of the Year award in 2014. He moves on to MIT for graduate studies. Congratulations Luke and we wish you the best!!





Sarupria receives the ACS PRF DNI award

Sarupria receives ACS PRF Doctoral New Investigator Award for studying gas hydrate nucleation and growth using molecular dynamics and forward flux sampling techniques. The award provides $110,000 for two years.


Sarupria receives the TIGER Grant

Sarupria received the Clemson COES TIGER grant to develop multiscale modeling framework to study membrane fouling. This effort also includes Drs. Scott Husson (ChemE), David Ladner (EEES) and Ilenia Batiato (Mechanical Engg. SDSU).


Ryan DeFever receives the Deans Scholarship

Ryan DeFever received the Deans scholarship to pursue his graduate studies at Clemson. Ryan has been an undergraduate researcher in the Sarupria group since Summer 2013. He received the Undergraduate Researcher of the Year award and Faculty Scholarship award in 2014. Congratulations Ryan!!


Dylan graduates and moves to RPI

Dylan Bruckner graduates and moves on to RPI for graduate school. Congratulations, Dylan!! Dylan studied assembly of Hepatitis B virus using molecular dynamcis during his research in Sarupria group.